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Li(TcCl4)2

Alexandria ALEX

Alex-ID: agm005999835 · Space group: P-1 (#2)

Basic Information

Formula
Li(TcCl4)2
Alex-ID
agm005999835
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.67
ų
Cell a
5.2062
Å
Cell b
9.1329
Å
Cell c
7.8242
Å
α angle
118.77
°
β angle
81.80
°
γ angle
95.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(TcCl4)2
Li
1.00 · 9.1%
Tc
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-1.1669
eV/atom
Corrected total energy
-45.5129
eV
Raw total energy
-45.5129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
0.7244
Total magnetisation
7.0318
μB

Additional Information

Prototype ID

AB2C8_1802_spg2

Decomposition

TcCl4 Li2TcCl6 TcCl3

Computed at

2023-09-27 01:23:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999835).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005999835
data_agm005999835
_cell_length_a     5.20618
_cell_length_b     9.13285
_cell_length_c     7.82425
_cell_angle_alpha  118.77051
_cell_angle_beta   81.80011
_cell_angle_gamma  95.11109
_cell_volume       322.67389
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 1.00000 1.00000
  Tc1 Tc 0.25542 0.17365 0.57488 1.00000
  Tc2 Tc 0.74458 0.82635 0.42510 1.00000
  Cl1 Cl 0.24351 0.85841 0.44136 1.00000
  Cl2 Cl 0.75649 0.14159 0.55861 1.00000
  Cl3 Cl 0.81199 0.79425 0.10661 1.00000
  Cl4 Cl 0.32191 0.12636 0.24860 1.00000
  Cl5 Cl 0.27667 0.45255 0.69343 1.00000
  Cl6 Cl 0.18801 0.20575 0.89338 1.00000
  Cl7 Cl 0.67809 0.87363 0.75138 1.00000
  Cl8 Cl 0.72333 0.54745 0.30656 1.00000
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